1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine

C32H43N3O3 — CID 142906029

About 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine

1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine (PubChem CID 142906029) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
• PubChem CID: 142906029
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
• SMILES: COc1ccc(NC2CCN(CC3=CC(c4cc(OC)c(OC(C)C)c(C5CCC5)c4)NC=C3)CC2)cc1
• InChI: InChI=1S/C32H43N3O3/c1-22(2)38-32-29(24-6-5-7-24)19-25(20-31(32)37-4)30-18-23(12-15-33-30)21-35-16-13-27(14-17-35)34-26-8-10-28(36-3)11-9-26/h8-12,15,18-20,22,24,27,30,33-34H,5-7,13-14,16-17,21H2,1-4H3
• InChIKey: MQCUJARJNFZSBZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 54.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?

The IUPAC name of 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine (CID 142906029) is 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine.

What is the SMILES notation for 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?

The canonical SMILES for 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine is COc1ccc(NC2CCN(CC3=CC(c4cc(OC)c(OC(C)C)c(C5CCC5)c4)NC=C3)CC2)cc1.

What is the InChIKey of 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?

The InChIKey is MQCUJARJNFZSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-22(2)38-32-29(24-6-5-7-24)19-25(20-31(32)37-4)30-18-23(12-15-33-30)21-35-16-13-27(14-17-35)34-26-8-10-28(36-3)11-9-26/h8-12,15,18-20,22,24,27,30,33-34H,5-7,13-14,16-17,21H2,1-4H3.

What are the key properties of 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine?

1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine has a molecular weight of 517.71 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-cyclobutyl-5-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 142906029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).